ACCESSION: MSBNK-UFZ-WANA308811C9CFPH
RECORD_TITLE: Amidosulfuron; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Amidosulfuron
CH$NAME: 1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₅N₅O₇S₂
CH$EXACT_MASS: 369.04128982
CH$SMILES: COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)N(C)S(C)(=O)=O)=N1
CH$IUPAC: InChI=1S/C9H15N5O7S2/c1-14(22(4,16)17)23(18,19)13-9(15)12-8-10-6(20-2)5-7(11-8)21-3/h5H,1-4H3,(H2,10,11,12,13,15)
CH$LINK: CAS 120923-37-7
CH$LINK: CHEBI 2635
CH$LINK: KEGG C10933
CH$LINK: PUBCHEM CID:91777
CH$LINK: INCHIKEY CTTHWASMBLQOFR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82874
CH$LINK: COMPTOX DTXSID7057945

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.726 min

MS$FOCUSED_ION: BASE_PEAK 252.1234
MS$FOCUSED_ION: PRECURSOR_M/Z 370.0486
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 845801.19
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2

PK$SPLASH: splash10-02t9-0190000000-fcff1a5c4e21ae7f4bc4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  97.0398 C4H5N2O+ 1 97.0396 1.75
  124.0509 C5H6N3O+ 1 124.0505 2.57
  127.0504 C5H7N2O2+ 1 127.0502 1.53
  139.0379 C5H5N3O2+ 1 139.0376 2.16
  142.0616 C5H8N3O2+ 1 142.0611 3.18
  156.0774 H16N2O5S+ 3 156.0774 -0.53
  169.0062 C6H5N2O2S+ 1 169.0066 -2.26
  181.0722 C7H9N4O2+ 2 181.072 1.37
  182.0564 CH14N2O6S+ 2 182.0567 -1.64
  199.0831 C7H11N4O3+ 2 199.0826 2.85
  218.0235 H14N2O7S2+ 3 218.0237 -0.9
  236.034 C6H10N3O5S+ 2 236.0336 1.95
  261.0293 C7H9N4O5S+ 2 261.0288 1.83
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  97.0398 3691.1 29
  124.0509 14782.7 119
  127.0504 5085.8 41
  139.0379 7034.1 56
  142.0616 6359.2 51
  156.0774 1743.5 14
  169.0062 1139.7 9
  181.0722 2162.5 17
  182.0564 8455 68
  199.0831 4332 35
  218.0235 123579.3 999
  236.034 50707.4 409
  261.0293 61899.8 500
//